CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182348_s0 (97509)

Formula C₁₉H₃₂O₆

MW 356.46

InChIKey WKPLWDFQTVJLIX-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6926

PSA 104.06

MR 97.8794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.32555

PM7_Total_Energy_ev -4538.77926

PM7_Electronic_Energy_ev -38025.86333

PM7_Dipole_Debye 3.54836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 372.74

PM7_COSMO_Volue_cubic_ang 481.74

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.585

PM7_Global_Hardness_ev 4.7925

PM7_Global_Softness_ev 0.20865936358894105

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.198125

PM7_Electrophilicity_ev 2.4576382107459573

OPENEYE_Name (2~{E},4~{E},7~{S},12~{S},13~{R})-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxo-tetradeca-2,4-dienoic acid

SMILES C(=C(C=C(C)CC(C)CCCCC(C(C(=O)OC)CO)O)C)C(=O)O

Canonical_SMILES OC[C@@H](C(=O)OC)[C@H](CCCC[C@@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O

InChI 1/C19H32O6/c1-13(9-14(2)10-15(3)11-18(22)23)7-5-6-8-17(21)16(12-20)19(24)25-4/h10-11,13,16-17,20-21H,5-9,12H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H32O6/c1-13(9-14(2)10-15(3)11-18(22)23)7-5-6-8-17(21)16(12-20)19(24)25-4/h10-11,13,16-17,20-21H,5-9,12H2,1-4H3,(H,22,23)/b14-10+,15-11+/t13-,16+,17-/m0/s1

AuxInfo 1/1/N:9,8,7,10,12,13,14,15,11,2,1,16,18,4,3,17,19,5,6,23,24,20,22,21,25/E:(22,23)/F:9,8,7,10,12,13,14,15,11,2,1,16,18,4,3,17,19,5,6,23,24,22,20,21,25/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;w2;s1;;s3;s4;;;s4;;s12;s12;s13;;s6s16;s9s11s14;s15s17;d5;d6;s5;s16;s19;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;s24;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;2.634,-10.0263,0;-1.5,-.866,0;-1.5,-2.5981,0;-.366,-4.8301,0;.9019,-10.0263,0;0,-3.4641,0;1.5,-6.0622,0;2,-6.9282,0;1,-5.1962,0;2.5,-7.7942,0;4,-10.3923,0;3.5,-9.5263,0;.5,-4.3301,0;3,-8.6603,0;-1.5,.866,0;2.634,-11.0263,0;0,1.7321,0;4.5,-11.2583,0;3.866,-8.1603,0;1.7679,-9.5263,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;-.116,-5.2631,0;-.616,-4.3971,0;-.799,-5.0801,0;.6519,-9.5933,0;1.1519,-10.4593,0;.4689,-10.2763,0;.433,-3.2141,0;-.433,-3.7141,0;1.067,-6.3122,0;1.933,-5.8122,0;2.433,-6.6782,0;1.567,-7.1782,0;.567,-5.4462,0;1.433,-4.9462,0;2.933,-7.5442,0;2.067,-8.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;3.933,-9.2763,0;.933,-4.0801,0;2.567,-8.9103,0;-.25,2.1651,0;4.25,-11.6913,0;3.866,-7.6603,0;

Duplicates ChEBI182348_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182348_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182348_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182348_s0.sdf

Formula	C₁₉H₃₂O₆
MW	356.46
InChIKey	WKPLWDFQTVJLIX-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6926
PSA	104.06
MR	97.8794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.32555
PM7_Total_Energy_ev	-4538.77926
PM7_Electronic_Energy_ev	-38025.86333
PM7_Dipole_Debye	3.54836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	372.74
PM7_COSMO_Volue_cubic_ang	481.74
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.585
PM7_Global_Hardness_ev	4.7925
PM7_Global_Softness_ev	0.20865936358894105
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.198125
PM7_Electrophilicity_ev	2.4576382107459573
OPENEYE_Name	(2~{E},4~{E},7~{S},12~{S},13~{R})-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxo-tetradeca-2,4-dienoic acid
SMILES	C(=C(C=C(C)CC(C)CCCCC(C(C(=O)OC)CO)O)C)C(=O)O
Canonical_SMILES	OC[C@@H](C(=O)OC)[C@H](CCCC[C@@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O
InChI	1/C19H32O6/c1-13(9-14(2)10-15(3)11-18(22)23)7-5-6-8-17(21)16(12-20)19(24)25-4/h10-11,13,16-17,20-21H,5-9,12H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H32O6/c1-13(9-14(2)10-15(3)11-18(22)23)7-5-6-8-17(21)16(12-20)19(24)25-4/h10-11,13,16-17,20-21H,5-9,12H2,1-4H3,(H,22,23)/b14-10+,15-11+/t13-,16+,17-/m0/s1
AuxInfo	1/1/N:9,8,7,10,12,13,14,15,11,2,1,16,18,4,3,17,19,5,6,23,24,20,22,21,25/E:(22,23)/F:9,8,7,10,12,13,14,15,11,2,1,16,18,4,3,17,19,5,6,23,24,22,20,21,25/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;w2;s1;;s3;s4;;;s4;;s12;s12;s13;;s6s16;s9s11s14;s15s17;d5;d6;s5;s16;s19;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;s24;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;2.634,-10.0263,0;-1.5,-.866,0;-1.5,-2.5981,0;-.366,-4.8301,0;.9019,-10.0263,0;0,-3.4641,0;1.5,-6.0622,0;2,-6.9282,0;1,-5.1962,0;2.5,-7.7942,0;4,-10.3923,0;3.5,-9.5263,0;.5,-4.3301,0;3,-8.6603,0;-1.5,.866,0;2.634,-11.0263,0;0,1.7321,0;4.5,-11.2583,0;3.866,-8.1603,0;1.7679,-9.5263,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;-.116,-5.2631,0;-.616,-4.3971,0;-.799,-5.0801,0;.6519,-9.5933,0;1.1519,-10.4593,0;.4689,-10.2763,0;.433,-3.2141,0;-.433,-3.7141,0;1.067,-6.3122,0;1.933,-5.8122,0;2.433,-6.6782,0;1.567,-7.1782,0;.567,-5.4462,0;1.433,-4.9462,0;2.933,-7.5442,0;2.067,-8.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;3.933,-9.2763,0;.933,-4.0801,0;2.567,-8.9103,0;-.25,2.1651,0;4.25,-11.6913,0;3.866,-7.6603,0;
Duplicates	ChEBI182348_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182348_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182348_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182348_s0.sdf